1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one

C21H28F3N3O2 — CID 45247590

IUPAC1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCN1C(=O)CCC1CCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)17-5-1-4-16(14-17)15-25-10-9-18-7-8-20(29)27(18)13-3-12-26-11-2-6-19(26)28/h1,4-5,14,18,25H,2-3,6-13,15H2
InChIKeyITHRNBPTKQLNIY-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.19
Rot. Bonds9

About 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one

1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one (PubChem CID 45247590) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
PubChem CID45247590
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCN1C(=O)CCC1CCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)17-5-1-4-16(14-17)15-25-10-9-18-7-8-20(29)27(18)13-3-12-26-11-2-6-19(26)28/h1,4-5,14,18,25H,2-3,6-13,15H2
InChIKeyITHRNBPTKQLNIY-UHFFFAOYSA-N
XLogP3.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26358563
1-(2-thiophen-2-ylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 45227087
(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 42342765
(5S)-1-[2-(4-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26343476
(5S)-1-cyclopentyl-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 31074339
(5S)-1-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 98568341
(5S)-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 98568344
5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
CID 45238572
(5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 42483775
ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 45237869
(5R)-5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 129490823
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one (CID 45247590) is 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one is O=C1CCCN1CCCN1C(=O)CCC1CCNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is ITHRNBPTKQLNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c22-21(23,24)17-5-1-4-16(14-17)15-25-10-9-18-7-8-20(29)27(18)13-3-12-26-11-2-6-19(26)28/h1,4-5,14,18,25H,2-3,6-13,15H2.
What are the key properties of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 411.47 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45247590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).